OA78 Using first-principles based kinetic Monte Carlo method to study the adsorption and reactivity properties of CO on Fe-based catalyst

Friday, June 10, 2011: 11:20 AM
Cabot Ballroom (Detroit Marriott Hotel at the Renaissance Center )
Marvin Albao, Dan Sorescu and Dominic Alfonso, National Energy Technology Laboratory, U.S. Department of Energy, Pittsburgh, PA
Kinetic Monte Carlo investigations of the key initiation steps of Fischer-Tropsch synthesis on Fe-based catalyst were undertaken. Our results provide atomic level description of the salient features of temperature programmed desorption spectra that are distinct from previous  interpretations wherein CO desorption event was based on a coverage-independent first-order rate process.

Extended Abstracts: